5-[[2,4-dihydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

C25H29NO4S — CID 91506175

IUPAC5-[[2,4-dihydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESCc1cc2c(cc1-c1cc(Cc3sc(=O)[nH]c3O)c(O)cc1O)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H29NO4S/c1-13-8-17-18(25(4,5)7-6-24(17,2)3)11-15(13)16-9-14(19(27)12-20(16)28)10-21-22(29)26-23(30)31-21/h8-9,11-12,27-29H,6-7,10H2,1-5H3,(H,26,30)
InChIKeyGOEVKOOHCQDUCG-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.47
Rot. Bonds3

About 5-[[2,4-dihydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[[2,4-dihydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 91506175) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 5-[[2,4-dihydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[[2,4-dihydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
PubChem CID91506175
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name5-[[2,4-dihydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESCc1cc2c(cc1-c1cc(Cc3sc(=O)[nH]c3O)c(O)cc1O)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H29NO4S/c1-13-8-17-18(25(4,5)7-6-24(17,2)3)11-15(13)16-9-14(19(27)12-20(16)28)10-21-22(29)26-23(30)31-21/h8-9,11-12,27-29H,6-7,10H2,1-5H3,(H,26,30)
InChIKeyGOEVKOOHCQDUCG-UHFFFAOYSA-N
XLogP5.47
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[[2,4-dihydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-dihydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[[2,4-dihydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 91506175) is 5-[[2,4-dihydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[[2,4-dihydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[[2,4-dihydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is Cc1cc2c(cc1-c1cc(Cc3sc(=O)[nH]c3O)c(O)cc1O)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[[2,4-dihydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The InChIKey is GOEVKOOHCQDUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-13-8-17-18(25(4,5)7-6-24(17,2)3)11-15(13)16-9-14(19(27)12-20(16)28)10-21-22(29)26-23(30)31-21/h8-9,11-12,27-29H,6-7,10H2,1-5H3,(H,26,30).
What are the key properties of 5-[[2,4-dihydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one?
5-[[2,4-dihydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 439.58 g/mol, XLogP of 5.47, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-dihydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 91506175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).